1-carbamothioyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-N,3-dimethylcyclobutane-1-carboxamide

C15H27N3OS — CID 80591070

IUPAC1-carbamothioyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-N,3-dimethylcyclobutane-1-carboxamide
SMILESCCN1CCCC1CN(C)C(=O)C1(C(N)=S)CC(C)C1
InChIInChI=1S/C15H27N3OS/c1-4-18-7-5-6-12(18)10-17(3)14(19)15(13(16)20)8-11(2)9-15/h11-12H,4-10H2,1-3H3,(H2,16,20)
InChIKeySTSRVUVLXBXALM-UHFFFAOYSA-N
MW297.47 g/mol
LogP1.63
Rot. Bonds5

About 1-carbamothioyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-N,3-dimethylcyclobutane-1-carboxamide

1-carbamothioyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-N,3-dimethylcyclobutane-1-carboxamide (PubChem CID 80591070) has the molecular formula C15H27N3OS and a molecular weight of 297.47 g/mol. Its IUPAC name is 1-carbamothioyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-N,3-dimethylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-N,3-dimethylcyclobutane-1-carboxamide
PubChem CID80591070
Molecular FormulaC15H27N3OS
Molecular Weight297.47 g/mol
Exact Mass297.19
IUPAC Name1-carbamothioyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-N,3-dimethylcyclobutane-1-carboxamide
SMILESCCN1CCCC1CN(C)C(=O)C1(C(N)=S)CC(C)C1
InChIInChI=1S/C15H27N3OS/c1-4-18-7-5-6-12(18)10-17(3)14(19)15(13(16)20)8-11(2)9-15/h11-12H,4-10H2,1-3H3,(H2,16,20)
InChIKeySTSRVUVLXBXALM-UHFFFAOYSA-N
XLogP1.63
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-carbamothioyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methylcyclobutane-1-carboxamide
CID 80593111
1-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylcyclobutane-1-carboxamide
CID 81169352
2-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylpropanamide
CID 107905439
N-[(1-ethylpyrrolidin-2-yl)methyl]-N,2-dimethylpyrrolidine-2-carboxamide
CID 79314006
N-[(1-ethylpyrrolidin-2-yl)methyl]-N,2,2-trimethylpropanamide
CID 79312453
N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylpyrrolidine-1-carboxamide
CID 113248160
4-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyloxane-4-carboxamide
CID 79314603
trans-(1R,3R)-3-amino-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-N-methylcyclohexane-1-carboxamide
CID 124671626
1-carbamothioyl-N-(cyclopropylmethyl)-N-ethyl-3-methylcyclobutane-1-carboxamide
CID 80590391
3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylpropanamide
CID 79313879
2-(aminomethyl)-2-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylbutanamide
CID 79314285
4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-N,2-dimethylcyclohexane-1-carboxamide
CID 79312799

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-N,3-dimethylcyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-N,3-dimethylcyclobutane-1-carboxamide (CID 80591070) is 1-carbamothioyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-N,3-dimethylcyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-N,3-dimethylcyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-N,3-dimethylcyclobutane-1-carboxamide is CCN1CCCC1CN(C)C(=O)C1(C(N)=S)CC(C)C1.
What is the InChIKey of 1-carbamothioyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-N,3-dimethylcyclobutane-1-carboxamide?
The InChIKey is STSRVUVLXBXALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3OS/c1-4-18-7-5-6-12(18)10-17(3)14(19)15(13(16)20)8-11(2)9-15/h11-12H,4-10H2,1-3H3,(H2,16,20).
What are the key properties of 1-carbamothioyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-N,3-dimethylcyclobutane-1-carboxamide?
1-carbamothioyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-N,3-dimethylcyclobutane-1-carboxamide has a molecular weight of 297.47 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-N,3-dimethylcyclobutane-1-carboxamide is sourced from PubChem (CID 80591070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).